1,3-dimethyl-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 1,3-dimethyl-8-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-1,3-dimethyl-7-(3-phenylpropyl)xanthine Formula: C28H35N6O2+ MolecularWeight: 487.6165

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)CC4=CC=CC=C4)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)CC4=CC=CC=C4)CCCC5=CC=CC=C5

InChI

InChI=1S/C28H34N6O2/c1-30-26-25(27(35)31(2)28(30)36)34(15-9-14-22-10-5-3-6-11-22)24(29-26)21-33-18-16-32(17-19-33)20-23-12-7-4-8-13-23/h3-8,10-13H,9,14-21H2,1-2H3/p+1